Abstract
In the title compound, C20H15BrN6O4S [symstematic name: 4-({[4-amino-6-(p-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020 (1) Å] and is inclined at dihedral angles of 89.06 (9), 82.21 (8) and 83.98 (8)° with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3-ium ring forms dihedral angles of 52.71 (9) and 8.77 (9)°, respectively, with the phenyl and benzene rings. In the crystal, the molecules are linked via pairs of intermolecular N—H⋯O hydrogen bonds, generating R 2 2(10) ring motifs and are further linked via intermolecular N—H⋯N and weak C—H⋯O hydrogen bonds into infinite columns along [100].
Highlights
H O hydrogen bonds, generating R22(10) ring motifs and are further linked via intermolecular N—H N and weak C—
H atoms treated by a mixture of independent and constrained refinement max = 0.95 e Å3
For the stability of the temperature controller used in the data collection, see: Cosier & Glazer (1986)
Summary
R factor = 0.032; wR factor = 0.089; data-to-parameter ratio = 20.7. C20H15BrN6O4S [symstematic name: 4-({[4-amino-6-(p-bromobenzyl)-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl]sulfanyl}acetyl)-3-phenyl-1,2,3-oxadiazol-3-ium-5olate], the 4,5-dihydro-1,2,4-triazine ring is essentially planar [maximum deviation = 0.020 (1) Å] and is inclined at dihedral angles of 89.06 (9), 82.21 (8) and 83.98 (8) with respect to the oxadiazol-3-ium, phenyl and benzene rings. The oxadiazol-3ium ring forms dihedral angles of 52.71 (9) and 8.77 (9) , respectively, with the phenyl and benzene rings. The molecules are linked via pairs of intermolecular N—. H O hydrogen bonds, generating R22(10) ring motifs and are further linked via intermolecular N—H N and weak C—. H O hydrogen bonds into infinite columns along [100]
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